Title of article
Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis
Author/Authors
Chettri, Sailesh Department of Chemistry, India , Brahman, Dhiraj Department of Chemistry, India , Sinha, Biswajit Department of Chemistry - University of North Bengal, India , Jotani, Mukesh M. Department of Physics - Bhavan's Sheth R. A. College of Science, India , Tiekink, Edward R. T. Research Centre for Crystalline Materials - School of Science and Technology - Sunway University, Malaysia
Pages
17
From page
1
To page
17
Abstract
The crystal and molecular structures of the title CuII complex, isolated as a dihydrate, [Cu(C21H14N3O3)2]·2H2O, reveals a highly distorted coordination geometry intermediate between square-planar and tetrahedral defined by an N2O2 donor set derived from two mono-anionic bidentate ligands. Furthermore, each six-membered chelate ring adopts an envelope conformation with the Cu atom being the flap. In the crystal, imidazolyl-amine-N—H⋯O(water), water-O—H⋯O(coordinated, nitro and water), phenyl-C—H⋯O(nitro) and π(imidazolyl)–π(nitrobenzene) [inter-centroid distances = 3.7452 (14) and 3.6647 (13) Å] contacts link the components into a supramolecular layer lying parallel to (101). The connections between layers forming a three-dimensional architecture are of the types nitrobenzene-C—H⋯O(nitro) and phenyl-C—H⋯π(phenyl). The distorted coordination geometry for the CuII atom is highlighted in an analysis of the Hirshfeld surface calculated for the metal centre alone. The significance of the intermolecular contacts is also revealed in a study of the calculated Hirshfeld surfaces; the dominant contacts in the crystal are H⋯H (41.0%), O⋯H/H⋯O (27.1%) and C⋯H/H⋯C (19.6%).
Keywords
crystal structure , copper(II) , coordination complex , Hirshfeld surface analysis , computational chemistry
Journal title
Acta Crystallographica Section E: Crystallographic Communications
Serial Year
2019
Record number
2624831
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